2-{[tert-Butoxy(hydroxy)methylidene]amino}-3-(2,4-dichlorophenyl)propanoate
Basic information
- CAS
114873-04-0- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-]- InChIKey
KSDWBXFRQWMWHO-NSHDSACASA-M- Molecular formula
- C14H16Cl2NO4-
- Average molar mass
- 333.2 g/mol
- Monoisotopic mass
- 332.0456384
Names & identifiers
- Preferred name
- 2-{[tert-Butoxy(hydroxy)methylidene]amino}-3-(2,4-dichlorophenyl)propanoate
- IUPAC
- (2S)-3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
- English name
- Boc-2,4-dichloro-L-phenylalanine
- Molecular formula
- C14H17Cl2NO4
- Molecular weight
- 334.2
Names & synonyms
DTXSID40921523AKOS032947990(2S)-2-{[tert-Butoxy(hydroxy)methylidene]amino}-3-(2,4-dichlorophenyl)propanoate2-{[tert-Butoxy(hydroxy)methylidene]amino}-3-(2,4-dichlorophenyl)propanoateN-BOC-2BOC-L-2(S)-BOC-2RARECHEM BK PT 0113RARECHEM BK PT 0110Boc-Phe(2,4-Cl?)-OHBOC-PHE(2,4-CL 2)-OHBOC-PHE(2,4-DICL)-OH
Show more names
BOC-D-2,4-DICHLOROPHEBOC-L-2,4-DICHLOROPHE
Database identifiers
- CAS
114873-04-0- PubChem CID
- 7010032
- DTXSID
DTXSID40921523
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- -1
- Complexity
- 378
Physicochemical properties
- Melting point
- 133 · 133-137 °C
- Boiling point
- 476.1 · 476.1±45.0 °C(Predicted)
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.78 · 3.78±0.12(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- 20 · [α]20/D 31±3°, c = 1% in methanol
- Major Application
- peptide synthesis
- InChI
- 1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
- InChIKey
- KSDWBXFRQWMWHO-NSHDSACASA-N
- SMILES
- CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)C(O)=O
- CAS DataBase Reference
- 114873 · 114873-04-0(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29223900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
Chemistry & industry
Applications
Usespeptide synthesis
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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